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194_6_100377623 Dupes Run TOTOPOL

Structure Data

Name

194_6_100377623

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.652

UC volume (Å³)

6357.195

avg. TD₁₀

975

Lattice Parameters

21.340

16.120

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 35 62 92 127 168 218 271 315 362 433 528 632
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 10 21 39 65 99 140 184 227 271 324 392 472 555 637
VS T2	4.6.4.8_{3}.6_{2}.10_{3}
CS T3	1 4 10 21 38 59 81 108 148 200 258 323 398 480 558 627
VS T3	4.6.4.6.8_{4}.8_{5}
CS T4	1 4 10 21 37 57 82 116 154 198 259 327 394 460 530 613
VS T4	4.8.4.8_{3}.6.6_{3}
CS T5	1 4 9 19 36 55 74 99 136 186 248 320 389 452 527 608
VS T5	4.4.4.8_{2}.6.8_{3}
CS T6	1 4 11 23 40 65 97 132 174 223 275 333 393 462 550 642
VS T6	4.8_{4}.6.8_{2}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
6.97	2.01	2.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100377623_bgbmin.cif
# energy = 0.231417
#FD = 22.65 T-atoms/1000 Angstroms^3

_cell_length_a           21.3396
_cell_length_b           21.3396
_cell_length_c           16.1199
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45546 0.40802 0.08161
O O_11_1 0.43965 0.43965 0.00000
O O_11_2 0.52734 0.47266 0.12591
O O_12_1 0.38326 0.38270 0.14080
O O_13_1 0.47129 0.34335 0.05219
Si Si2 0.32196 0.40973 0.15106
O O_22_1 0.30099 0.40704 0.25000
O O_23_1 0.35384 0.49161 0.11343
O O_24_1 0.24938 0.36035 0.09328
Si Si3 0.33602 0.51846 0.02439
O O_33_1 0.39629 0.60371 0.01086
O O_33_2 0.25448 0.50897 0.02618
Si Si4 0.23298 0.30099 0.02039
O O_44_1 0.30758 0.30758 0.00000
O O_45_1 0.16944 0.21836 0.05083
O O_46_1 0.32139 0.23024 0.07515
Si Si5 0.13833 0.13986 0.10169
O O_55_1 0.05984 0.11967 0.14153
O O_55_2 0.13299 0.06650 0.05644
O O_56_1 0.19850 0.16346 0.16984
Si Si6 0.28632 0.21022 0.16743
O O_66_1 0.31868 0.26378 0.25000
O O_66_2 0.31618 0.15809 0.17576

_iza_sc_Energy_eV_TO2 = 0.231417

_iza_sc_FrameworkDensity = 22.651568

_iza_sc_avgTD10 = 973.667

loop_
_iza_sc_CoordinationSequence
1 4 8 16 35 62 92 127 168 218 271 315 362 433 528 632 
1 4 11 23 40 65 97 132 174 223 275 333 393 462 550 642 
1 4 10 21 39 65 99 140 184 227 271 324 392 472 555 637 
1 4 10 21 37 57 82 116 154 198 259 327 394 460 530 613 
1 4 10 21 38 59 81 108 148 200 258 323 398 480 558 627 
1 4 9 19 36 55 74 99 136 186 248 320 389 452 527 608

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.8_{4}.6.8_{2}.6_{2}.8_{3}
4.6.4.8_{3}.6_{2}.10_{3}
4.8.4.8_{3}.6.6_{3}
4.6.4.6.8_{4}.8_{5}
4.4.4.8_{2}.6.8_{3}

#MMJT_TO_anneal_parms 59 21.339588896 16.119868531 0.455461831 0.408016924 0.081612619 0.321960300 0.409729532 0.151057547 0.336022828 0.518457985 0.024393272 0.232984503 0.300985928 0.020394206 0.138331350 0.139864965 0.101691840 0.286321956 0.210223450 0.167432301 0.439647152 0.472664729 0.125906556 0.383264575 0.382698339 0.140804745 0.471286212 0.343347072 0.052186406 0.300989450 0.407036813 0.353842984 0.491612940 0.113433081 0.249381856 0.360353939 0.093276198 0.603705243 0.010863330 0.508966055 0.026178389 0.307582781 0.169438169 0.218363748 0.050825791 0.321387435 0.230240783 0.075153850 0.119674304 0.141534436 0.066496466 0.056435177 0.198502097 0.163458928 0.169844732 0.318676033 0.263784832 0.158089670 0.175757391 0.231417437
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 7 3
# 3 0 4
# 3 7 5
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5